[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 547041
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(cnn1)CC)CN(Cc1cnc(nc1)CCOC)C
• Canonical SMILES: COCCc1ncc(cn1)CN(Cc1nncn1CC)C
• InChI: InChI=1S/C14H22N6O/c1-4-20-11-17-18-14(20)10-19(2)9-12-7-15-13(16-8-12)5-6-21-3/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: LEVCVVKVCMVHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl]({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62697744
• LogD (pH = 7.4): -0.34700084
• Log P: -0.34195775
• 摩尔折射率: 83.7981 cm^3
• 极化性: 30.86895 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.39
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8